(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride

C17H18ClF2NO5S2 — CID 177334346

IUPAC(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride
SMILES[2H]C([2H])([2H])O[C@@]1(C(F)F)CCc2c(S(=O)(=O)Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C17H18ClF2NO5S2/c1-11-3-5-12(6-4-11)28(24,25)21-10-15(27(18,22)23)13-7-8-17(26-2,16(19)20)9-14(13)21/h3-6,10,16H,7-9H2,1-2H3/t17-/m0/s1/i2D3
InChIKeyTUEQRXHNXQHDRQ-GUBGJCPWSA-N
MW456.93 g/mol
LogP3.10
Rot. Bonds6

About (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride

(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride (PubChem CID 177334346) has the molecular formula C17H18ClF2NO5S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride.

Molecular Properties

Compound Name(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride
PubChem CID177334346
Molecular FormulaC17H18ClF2NO5S2
Molecular Weight456.93 g/mol
Exact Mass456.05
IUPAC Name(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride
SMILES[2H]C([2H])([2H])O[C@@]1(C(F)F)CCc2c(S(=O)(=O)Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C17H18ClF2NO5S2/c1-11-3-5-12(6-4-11)28(24,25)21-10-15(27(18,22)23)13-7-8-17(26-2,16(19)20)9-14(13)21/h3-6,10,16H,7-9H2,1-2H3/t17-/m0/s1/i2D3
InChIKeyTUEQRXHNXQHDRQ-GUBGJCPWSA-N
XLogP3.10
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride?
The IUPAC name of (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride (CID 177334346) is (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride.
What is the SMILES notation for (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride?
The canonical SMILES for (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride is [2H]C([2H])([2H])O[C@@]1(C(F)F)CCc2c(S(=O)(=O)Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2C1.
What is the InChIKey of (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride?
The InChIKey is TUEQRXHNXQHDRQ-GUBGJCPWSA-N. The full InChI is InChI=1S/C17H18ClF2NO5S2/c1-11-3-5-12(6-4-11)28(24,25)21-10-15(27(18,22)23)13-7-8-17(26-2,16(19)20)9-14(13)21/h3-6,10,16H,7-9H2,1-2H3/t17-/m0/s1/i2D3.
What are the key properties of (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride?
(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride has a molecular weight of 456.93 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride is sourced from PubChem (CID 177334346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).